Molecule card · MolClass #7536

142044-37-9

142044-37-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 7536
InChIKey: ONKBGDHSUHECFS-ZJUUUORDSA-N
Canonical SMILES: C[n+]3cccc2c3(C=CC1OC12)
Standard InChI: InChI=1S/C10H10NO/c1-11-6-2-3-7-8(11)4-5-9-10(7)12-9/h2-6,9-10H,1H3/q+1/t9-,10+/m1/s1
Stored Murcko scaffold: O1C2C=Cc3[nH+]cccc3C12

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 16.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 160.193 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.494; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 142044-37-9